1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine

C15H12ClF4NO — CID 172653781

IUPAC1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC(F)(F)F)cc1-c1cc(F)ccc1Cl
InChIInChI=1S/C15H12ClF4NO/c1-21-8-9-2-4-11(22-15(18,19)20)7-12(9)13-6-10(17)3-5-14(13)16/h2-7,21H,8H2,1H3
InChIKeyBBICAAFGYNQPDD-UHFFFAOYSA-N
MW333.71 g/mol
LogP4.76
Rot. Bonds4

About 1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine

1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine (PubChem CID 172653781) has the molecular formula C15H12ClF4NO and a molecular weight of 333.71 g/mol. Its IUPAC name is 1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine
PubChem CID172653781
Molecular FormulaC15H12ClF4NO
Molecular Weight333.71 g/mol
Exact Mass333.05
IUPAC Name1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC(F)(F)F)cc1-c1cc(F)ccc1Cl
InChIInChI=1S/C15H12ClF4NO/c1-21-8-9-2-4-11(22-15(18,19)20)7-12(9)13-6-10(17)3-5-14(13)16/h2-7,21H,8H2,1H3
InChIKeyBBICAAFGYNQPDD-UHFFFAOYSA-N
XLogP4.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.71
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,4-trichloro-5-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119003676
[2-(2-chloro-5-fluorophenyl)-4-ethoxyphenyl]methanamine
CID 172653787
1-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-N-methylmethanamine
CID 105395772
[2-(2-chloro-5-fluorophenyl)-4-propan-2-yloxyphenyl]methanamine;hydrochloride
CID 172653793
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
[2-(2-chloro-5-fluorophenyl)-4-fluorophenyl]methanol
CID 172653766
N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395768
1,2-dichloro-4-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119016186
1-[2-(5-bromo-2-fluorophenyl)-4-fluorophenyl]-N-methylmethanamine
CID 114060273
1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene
CID 170998677
[2-chloro-5-(trifluoromethoxy)phenyl]methanamine
CID 118990752
[3-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]methanol
CID 172653860

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine (CID 172653781) is 1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine is CNCc1ccc(OC(F)(F)F)cc1-c1cc(F)ccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine?
The InChIKey is BBICAAFGYNQPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4NO/c1-21-8-9-2-4-11(22-15(18,19)20)7-12(9)13-6-10(17)3-5-14(13)16/h2-7,21H,8H2,1H3.
What are the key properties of 1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine?
1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine has a molecular weight of 333.71 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-5-fluorophenyl)-4-(trifluoromethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 172653781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).