2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C29H31F6NO3 — CID 11977553

IUPAC2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1cc(N(C)Cc2ccc(CO)c(CO)c2)ccc1C
InChIInChI=1S/C29H31F6NO3/c1-4-5-20-13-23(27(39,28(30,31)32)29(33,34)35)9-11-25(20)26-14-24(10-6-18(26)2)36(3)15-19-7-8-21(16-37)22(12-19)17-38/h6-14,37-39H,4-5,15-17H2,1-3H3
InChIKeyDMVZIBJBYSIZNK-UHFFFAOYSA-N
MW555.56 g/mol
LogP6.55
Rot. Bonds9

About 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11977553) has the molecular formula C29H31F6NO3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11977553
Molecular FormulaC29H31F6NO3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1cc(N(C)Cc2ccc(CO)c(CO)c2)ccc1C
InChIInChI=1S/C29H31F6NO3/c1-4-5-20-13-23(27(39,28(30,31)32)29(33,34)35)9-11-25(20)26-14-24(10-6-18(26)2)36(3)15-19-7-8-21(16-37)22(12-19)17-38/h6-14,37-39H,4-5,15-17H2,1-3H3
InChIKeyDMVZIBJBYSIZNK-UHFFFAOYSA-N
XLogP6.55
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-(Benzyl(ethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11574384
2-(4-(Benzyl(2,2,2-trifluoroethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11582802
2-(4-(Ethyl(phenethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11639715
2-(4-(Ethyl(2-hydroxy-2-phenylethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11661439
1,1,1,3,3,3-Hexafluoro-2-{4-[methyl(phenylmethyl)amino]phenyl}-2-propanol
CID 16049406
2-{4-[Benzyl(butyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 25107513
2-(4-{Butyl[3-(2-hydroxyethoxy)benzyl]amino}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 44568830
2-(4-(Dibenzylamino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 1734080
(R)-2-(4-(ethyl(2-hydroxy-1-phenylethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 44416802
(S)-2-(4-(ethyl(2-hydroxy-1-phenylethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 44416803
2-(4-(Ethyl(2-methoxy-1-phenylethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 44416821
2-(4-((2-(Benzyloxy)-1-phenylethyl)(ethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 44416822

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11977553) is 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1cc(N(C)Cc2ccc(CO)c(CO)c2)ccc1C.
What is the InChIKey of 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is DMVZIBJBYSIZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6NO3/c1-4-5-20-13-23(27(39,28(30,31)32)29(33,34)35)9-11-25(20)26-14-24(10-6-18(26)2)36(3)15-19-7-8-21(16-37)22(12-19)17-38/h6-14,37-39H,4-5,15-17H2,1-3H3.
What are the key properties of 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 555.56 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methyl-methylamino]-2-methylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11977553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).