1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine

C36H42F9N — CID 88750219

IUPAC1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCCCCc1c(CN(Cc2cccc(C(F)(F)F)c2CCCC)Cc2cccc(C(F)(F)F)c2CCCC)cccc1C(F)(F)F
InChIInChI=1S/C36H42F9N/c1-4-7-16-28-25(13-10-19-31(28)34(37,38)39)22-46(23-26-14-11-20-32(35(40,41)42)29(26)17-8-5-2)24-27-15-12-21-33(36(43,44)45)30(27)18-9-6-3/h10-15,19-21H,4-9,16-18,22-24H2,1-3H3
InChIKeyKRVXRWPGZPCVNI-UHFFFAOYSA-N
MW659.72 g/mol
LogP11.97
Rot. Bonds15

About 1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine

1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 88750219) has the molecular formula C36H42F9N and a molecular weight of 659.72 g/mol. Its IUPAC name is 1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID88750219
Molecular FormulaC36H42F9N
Molecular Weight659.72 g/mol
Exact Mass659.32
IUPAC Name1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCCCCc1c(CN(Cc2cccc(C(F)(F)F)c2CCCC)Cc2cccc(C(F)(F)F)c2CCCC)cccc1C(F)(F)F
InChIInChI=1S/C36H42F9N/c1-4-7-16-28-25(13-10-19-31(28)34(37,38)39)22-46(23-26-14-11-20-32(35(40,41)42)29(26)17-8-5-2)24-27-15-12-21-33(36(43,44)45)30(27)18-9-6-3/h10-15,19-21H,4-9,16-18,22-24H2,1-3H3
InChIKeyKRVXRWPGZPCVNI-UHFFFAOYSA-N
XLogP11.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.72
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 54377530
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3-butyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 175271914
1,2,3-tributylbenzene;hydrate
CID 172716323
1-(1,1-difluoroethyl)-2-pentylbenzene
CID 143129325
4-butyl-8-(trifluoromethyl)quinoline
CID 90717731
O-[2-[2-methyl-6-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 117311824
1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene
CID 57305489
1-(2-chloropropan-2-yl)-2,3-didecylbenzene
CID 141248200
2-[2-(2,3-dibutylphenyl)butan-2-yl]phenol
CID 67180305
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515

Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine (CID 88750219) is 1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine is CCCCc1c(CN(Cc2cccc(C(F)(F)F)c2CCCC)Cc2cccc(C(F)(F)F)c2CCCC)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is KRVXRWPGZPCVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F9N/c1-4-7-16-28-25(13-10-19-31(28)34(37,38)39)22-46(23-26-14-11-20-32(35(40,41)42)29(26)17-8-5-2)24-27-15-12-21-33(36(43,44)45)30(27)18-9-6-3/h10-15,19-21H,4-9,16-18,22-24H2,1-3H3.
What are the key properties of 1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine?
1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 659.72 g/mol, XLogP of 11.97, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 88750219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).