N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline

C16H17ClFN — CID 114452114

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline
SMILESCC(C)c1ccccc1NCc1cc(F)cc(Cl)c1
InChIInChI=1S/C16H17ClFN/c1-11(2)15-5-3-4-6-16(15)19-10-12-7-13(17)9-14(18)8-12/h3-9,11,19H,10H2,1-2H3
InChIKeyWENSYUXMEXSRCB-UHFFFAOYSA-N
MW277.77 g/mol
LogP5.21
Rot. Bonds4

About N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline

N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline (PubChem CID 114452114) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline
PubChem CID114452114
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline
SMILESCC(C)c1ccccc1NCc1cc(F)cc(Cl)c1
InChIInChI=1S/C16H17ClFN/c1-11(2)15-5-3-4-6-16(15)19-10-12-7-13(17)9-14(18)8-12/h3-9,11,19H,10H2,1-2H3
InChIKeyWENSYUXMEXSRCB-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.77
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-propan-2-ylaniline
CID 28542068
N-[(3-chloro-5-fluorophenyl)methyl]-2-(difluoromethoxy)aniline
CID 114452172
N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 114452647
(1R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 104928542
(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104928541
2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 103041354
1-[2-[(3-fluorophenyl)methylamino]phenyl]ethanol
CID 54962584
4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline
CID 107632533
N-(4-chlorophenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
CID 54805498
N-[(3,5-dichlorophenyl)methyl]-2-propan-2-yloxyaniline
CID 54802436
N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline
CID 114452686
N-[(3,5-dichlorophenyl)methyl]-2,3-difluoroaniline
CID 63452474

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline (CID 114452114) is N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline is CC(C)c1ccccc1NCc1cc(F)cc(Cl)c1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline?
The InChIKey is WENSYUXMEXSRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN/c1-11(2)15-5-3-4-6-16(15)19-10-12-7-13(17)9-14(18)8-12/h3-9,11,19H,10H2,1-2H3.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline?
N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline has a molecular weight of 277.77 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline is sourced from PubChem (CID 114452114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).