N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline

C33H51F3N2 — CID 161032431

IUPACN-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline
SMILESCCCCCCCCCCNCc1ccc(Nc2ccccc2CCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C33H51F3N2/c1-2-3-4-5-6-10-13-18-27-37-28-29-22-24-31(25-23-29)38-32-21-16-15-20-30(32)19-14-11-8-7-9-12-17-26-33(34,35)36/h15-16,20-25,37-38H,2-14,17-19,26-28H2,1H3
InChIKeyIOCDGODGLQJAHU-UHFFFAOYSA-N
MW532.78 g/mol
LogP10.89
Rot. Bonds22

About N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline

N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline (PubChem CID 161032431) has the molecular formula C33H51F3N2 and a molecular weight of 532.78 g/mol. Its IUPAC name is N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline.

Molecular Properties

Compound NameN-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline
PubChem CID161032431
Molecular FormulaC33H51F3N2
Molecular Weight532.78 g/mol
Exact Mass532.40
IUPAC NameN-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline
SMILESCCCCCCCCCCNCc1ccc(Nc2ccccc2CCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C33H51F3N2/c1-2-3-4-5-6-10-13-18-27-37-28-29-22-24-31(25-23-29)38-32-21-16-15-20-30(32)19-14-11-8-7-9-12-17-26-33(34,35)36/h15-16,20-25,37-38H,2-14,17-19,26-28H2,1H3
InChIKeyIOCDGODGLQJAHU-UHFFFAOYSA-N
XLogP10.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-N-phenylaniline
CID 20516677
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
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N-[[4-(trifluoromethyl)phenyl]methyl]nonan-1-amine
CID 60669224
N-(2-heptylphenyl)naphthalen-2-amine
CID 54314273
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
CID 14801566
2-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
4-[(nonadecylamino)methyl]phenol
CID 70039599
2-propyl-N-(4,4,4-trifluorobutyl)aniline
CID 113326332
N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline
CID 69463861

Frequently Asked Questions

What is the IUPAC name of N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline?
The IUPAC name of N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline (CID 161032431) is N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline.
What is the SMILES notation for N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline?
The canonical SMILES for N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline is CCCCCCCCCCNCc1ccc(Nc2ccccc2CCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline?
The InChIKey is IOCDGODGLQJAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51F3N2/c1-2-3-4-5-6-10-13-18-27-37-28-29-22-24-31(25-23-29)38-32-21-16-15-20-30(32)19-14-11-8-7-9-12-17-26-33(34,35)36/h15-16,20-25,37-38H,2-14,17-19,26-28H2,1H3.
What are the key properties of N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline?
N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline has a molecular weight of 532.78 g/mol, XLogP of 10.89, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline is sourced from PubChem (CID 161032431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).