1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine

C32H37F6N3 — CID 44517568

IUPAC1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(C(F)(F)F)cc3c2C)(c2[nH]c3ccc(C(F)(F)F)cc3c2C)CC1
InChIInChI=1S/C32H37F6N3/c1-6-7-12-29(41(4)5)13-15-30(16-14-29,27-19(2)23-17-21(31(33,34)35)8-10-25(23)39-27)28-20(3)24-18-22(32(36,37)38)9-11-26(24)40-28/h8-11,17-18,39-40H,6-7,12-16H2,1-5H3
InChIKeyVWZRJNFNKIZQDS-UHFFFAOYSA-N
MW577.66 g/mol
LogP9.65
Rot. Bonds6

About 1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine

1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine (PubChem CID 44517568) has the molecular formula C32H37F6N3 and a molecular weight of 577.66 g/mol. Its IUPAC name is 1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine
PubChem CID44517568
Molecular FormulaC32H37F6N3
Molecular Weight577.66 g/mol
Exact Mass577.29
IUPAC Name1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(C(F)(F)F)cc3c2C)(c2[nH]c3ccc(C(F)(F)F)cc3c2C)CC1
InChIInChI=1S/C32H37F6N3/c1-6-7-12-29(41(4)5)13-15-30(16-14-29,27-19(2)23-17-21(31(33,34)35)8-10-25(23)39-27)28-20(3)24-18-22(32(36,37)38)9-11-26(24)40-28/h8-11,17-18,39-40H,6-7,12-16H2,1-5H3
InChIKeyVWZRJNFNKIZQDS-UHFFFAOYSA-N
XLogP9.65
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine?
The IUPAC name of 1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine (CID 44517568) is 1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine.
What is the SMILES notation for 1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine?
The canonical SMILES for 1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine is CCCCC1(N(C)C)CCC(c2[nH]c3ccc(C(F)(F)F)cc3c2C)(c2[nH]c3ccc(C(F)(F)F)cc3c2C)CC1.
What is the InChIKey of 1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine?
The InChIKey is VWZRJNFNKIZQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F6N3/c1-6-7-12-29(41(4)5)13-15-30(16-14-29,27-19(2)23-17-21(31(33,34)35)8-10-25(23)39-27)28-20(3)24-18-22(32(36,37)38)9-11-26(24)40-28/h8-11,17-18,39-40H,6-7,12-16H2,1-5H3.
What are the key properties of 1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine?
1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine has a molecular weight of 577.66 g/mol, XLogP of 9.65, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N,N-dimethyl-4,4-bis[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine is sourced from PubChem (CID 44517568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).