1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol

C34H45F6NO — CID 90668904

IUPAC1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol
SMILESCCCCCCCN(CCCCCCC)CCCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C34H45F6NO/c1-3-5-7-9-11-19-41(20-12-10-8-6-4-2)21-13-14-32(42)31-22-25-15-16-26(33(35,36)37)23-29(25)30-24-27(34(38,39)40)17-18-28(30)31/h15-18,22-24,32,42H,3-14,19-21H2,1-2H3
InChIKeyKFSLZBUUTJLFAK-UHFFFAOYSA-N
MW597.73 g/mol
LogP11.09
Rot. Bonds17

About 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol

1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol (PubChem CID 90668904) has the molecular formula C34H45F6NO and a molecular weight of 597.73 g/mol. Its IUPAC name is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol.

Molecular Properties

Compound Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol
PubChem CID90668904
Molecular FormulaC34H45F6NO
Molecular Weight597.73 g/mol
Exact Mass597.34
IUPAC Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol
SMILESCCCCCCCN(CCCCCCC)CCCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C34H45F6NO/c1-3-5-7-9-11-19-41(20-12-10-8-6-4-2)21-13-14-32(42)31-22-25-15-16-26(33(35,36)37)23-29(25)30-24-27(34(38,39)40)17-18-28(30)31/h15-18,22-24,32,42H,3-14,19-21H2,1-2H3
InChIKeyKFSLZBUUTJLFAK-UHFFFAOYSA-N
XLogP11.09
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 90668919
1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
CID 90668912
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol
CID 90668899
1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol
CID 162746921
2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol
CID 90669397
1-(3,6-dibromophenanthren-9-yl)-2-(dihexylamino)ethanol
CID 90668926
3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
CID 58600503
2,11-bis(trifluoromethyl)picene
CID 88902337
(1R)-2-bromo-1-[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 125463788
ethane;1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptan-1-ol
CID 143149816
(2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol
CID 125463691
1-[2-(trifluoromethyl)phenyl]nonan-1-ol
CID 65148219

Frequently Asked Questions

What is the IUPAC name of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol?
The IUPAC name of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol (CID 90668904) is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol.
What is the SMILES notation for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol?
The canonical SMILES for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol is CCCCCCCN(CCCCCCC)CCCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol?
The InChIKey is KFSLZBUUTJLFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F6NO/c1-3-5-7-9-11-19-41(20-12-10-8-6-4-2)21-13-14-32(42)31-22-25-15-16-26(33(35,36)37)23-29(25)30-24-27(34(38,39)40)17-18-28(30)31/h15-18,22-24,32,42H,3-14,19-21H2,1-2H3.
What are the key properties of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol?
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol has a molecular weight of 597.73 g/mol, XLogP of 11.09, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol is sourced from PubChem (CID 90668904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).