N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine

C29H41F4N — CID 151672392

IUPACN-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine
SMILESCC(C)(C)c1ccc(CNCCc2cc(F)cc(CCCCCCCCCC(F)(F)F)c2)cc1
InChIInChI=1S/C29H41F4N/c1-28(2,3)26-14-12-23(13-15-26)22-34-18-16-25-19-24(20-27(30)21-25)11-9-7-5-4-6-8-10-17-29(31,32)33/h12-15,19-21,34H,4-11,16-18,22H2,1-3H3
InChIKeyQYVCVLYECSXZKH-UHFFFAOYSA-N
MW479.65 g/mol
LogP8.68
Rot. Bonds14

About N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine

N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine (PubChem CID 151672392) has the molecular formula C29H41F4N and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine
PubChem CID151672392
Molecular FormulaC29H41F4N
Molecular Weight479.65 g/mol
Exact Mass479.32
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine
SMILESCC(C)(C)c1ccc(CNCCc2cc(F)cc(CCCCCCCCCC(F)(F)F)c2)cc1
InChIInChI=1S/C29H41F4N/c1-28(2,3)26-14-12-23(13-15-26)22-34-18-16-25-19-24(20-27(30)21-25)11-9-7-5-4-6-8-10-17-29(31,32)33/h12-15,19-21,34H,4-11,16-18,22H2,1-3H3
InChIKeyQYVCVLYECSXZKH-UHFFFAOYSA-N
XLogP8.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
CID 68882968
4-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 61239050
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 58568398
N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 64554825
2-(4-bromophenyl)-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 68882931
3-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 69342737
2-(3,5-difluorophenyl)-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 62316403
N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201880
N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 79039488
N-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenoxy)ethanamine
CID 39425420
N-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine (CID 151672392) is N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine is CC(C)(C)c1ccc(CNCCc2cc(F)cc(CCCCCCCCCC(F)(F)F)c2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine?
The InChIKey is QYVCVLYECSXZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F4N/c1-28(2,3)26-14-12-23(13-15-26)22-34-18-16-25-19-24(20-27(30)21-25)11-9-7-5-4-6-8-10-17-29(31,32)33/h12-15,19-21,34H,4-11,16-18,22H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine?
N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine has a molecular weight of 479.65 g/mol, XLogP of 8.68, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine is sourced from PubChem (CID 151672392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).