N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine

C28H34FN — CID 162060270

IUPACN-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(CNCCCC)cc3)c(F)c2)cc1
InChIInChI=1S/C28H34FN/c1-3-5-7-8-22-9-13-24(14-10-22)26-17-18-27(28(29)20-26)25-15-11-23(12-16-25)21-30-19-6-4-2/h9-18,20,30H,3-8,19,21H2,1-2H3
InChIKeyYZSVRZFQFJVFTO-UHFFFAOYSA-N
MW403.59 g/mol
LogP7.78
Rot. Bonds11

About N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine

N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine (PubChem CID 162060270) has the molecular formula C28H34FN and a molecular weight of 403.59 g/mol. Its IUPAC name is N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine
PubChem CID162060270
Molecular FormulaC28H34FN
Molecular Weight403.59 g/mol
Exact Mass403.27
IUPAC NameN-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(CNCCCC)cc3)c(F)c2)cc1
InChIInChI=1S/C28H34FN/c1-3-5-7-8-22-9-13-24(14-10-22)26-17-18-27(28(29)20-26)25-15-11-23(12-16-25)21-30-19-6-4-2/h9-18,20,30H,3-8,19,21H2,1-2H3
InChIKeyYZSVRZFQFJVFTO-UHFFFAOYSA-N
XLogP7.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 57.78
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

2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803
2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenol
CID 139457352
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]aniline
CID 142281352
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
1,4-bis(4-butylphenyl)-2-fluorobenzene;4-(4-butylphenyl)-1-(4-ethylphenyl)-2-fluorobenzene;4-(4-butylphenyl)-2-fluoro-1-(4-methylphenyl)benzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-butylphenyl)-2-fluoro-4-(4-propylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-propylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-propylphenyl)benzene;2-fluoro-1-(4-methylphenyl)-4-(4-pentylphenyl)benzene;2-fluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 159443405
1-(4-butylphenyl)-4-(4-ethylphenyl)-2,3-difluorobenzene;1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;1-(4-ethylphenyl)-2,3-difluoro-4-(4-propylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 165099168
1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 161123973
2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-methylbenzene
CID 174355858
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine (CID 162060270) is N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine is CCCCCc1ccc(-c2ccc(-c3ccc(CNCCCC)cc3)c(F)c2)cc1.
What is the InChIKey of N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine?
The InChIKey is YZSVRZFQFJVFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN/c1-3-5-7-8-22-9-13-24(14-10-22)26-17-18-27(28(29)20-26)25-15-11-23(12-16-25)21-30-19-6-4-2/h9-18,20,30H,3-8,19,21H2,1-2H3.
What are the key properties of N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine?
N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine has a molecular weight of 403.59 g/mol, XLogP of 7.78, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine is sourced from PubChem (CID 162060270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).