1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine

C9H9ClF3N — CID 66511448

IUPAC1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine
SMILESCc1cc(C(N)C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H9ClF3N/c1-5-4-6(2-3-7(5)10)8(14)9(11,12)13/h2-4,8H,14H2,1H3
InChIKeyKYUYUWMJUPLGNK-UHFFFAOYSA-N
MW223.63 g/mol
LogP3.21
Rot. Bonds1

About 1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine

1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine (PubChem CID 66511448) has the molecular formula C9H9ClF3N and a molecular weight of 223.63 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine
PubChem CID66511448
Molecular FormulaC9H9ClF3N
Molecular Weight223.63 g/mol
Exact Mass223.04
IUPAC Name1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine
SMILESCc1cc(C(N)C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H9ClF3N/c1-5-4-6(2-3-7(5)10)8(14)9(11,12)13/h2-4,8H,14H2,1H3
InChIKeyKYUYUWMJUPLGNK-UHFFFAOYSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.63
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine (CID 66511448) is 1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine is Cc1cc(C(N)C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine?
The InChIKey is KYUYUWMJUPLGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N/c1-5-4-6(2-3-7(5)10)8(14)9(11,12)13/h2-4,8H,14H2,1H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine?
1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine has a molecular weight of 223.63 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66511448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).