N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine

C11H12ClF4N — CID 114130585

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCc1cccc(F)c1Cl
InChIInChI=1S/C11H12ClF4N/c1-7(5-11(14,15)16)17-6-8-3-2-4-9(13)10(8)12/h2-4,7,17H,5-6H2,1H3
InChIKeyPYVWUFJZTSRZRR-UHFFFAOYSA-N
MW269.67 g/mol
LogP3.91
Rot. Bonds4

About N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine

N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 114130585) has the molecular formula C11H12ClF4N and a molecular weight of 269.67 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
PubChem CID114130585
Molecular FormulaC11H12ClF4N
Molecular Weight269.67 g/mol
Exact Mass269.06
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCc1cccc(F)c1Cl
InChIInChI=1S/C11H12ClF4N/c1-7(5-11(14,15)16)17-6-8-3-2-4-9(13)10(8)12/h2-4,7,17H,5-6H2,1H3
InChIKeyPYVWUFJZTSRZRR-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.67
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-N-[(2-chloro-3-fluorophenyl)methyl]propan-2-amine
CID 112654379
3-[(2-chloro-3-fluorophenyl)methylamino]butan-1-ol
CID 112652236
N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 115982845
N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112651923
(1R)-N-[(2-chloro-3-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 103954659
2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid
CID 114130599
N-[(2-chloro-3-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 112550327
N-[(2-chloro-3-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 112651837
2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
CID 104854721
(1R)-N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 103954655
(2-chloro-3-fluorophenyl)methylhydrazine
CID 81453607
2-[(2-chloro-3-fluorophenyl)methyl]-1,1-dimethylhydrazine
CID 112652223

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine (CID 114130585) is N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NCc1cccc(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is PYVWUFJZTSRZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF4N/c1-7(5-11(14,15)16)17-6-8-3-2-4-9(13)10(8)12/h2-4,7,17H,5-6H2,1H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 269.67 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 114130585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).