(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine

C14H16ClF5N2 — CID 162509649

IUPAC(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine
SMILESCC(N1CC(C)(C(N)c2ccc(F)c(Cl)c2F)C1)C(F)(F)F
InChIInChI=1S/C14H16ClF5N2/c1-7(14(18,19)20)22-5-13(2,6-22)12(21)8-3-4-9(16)10(15)11(8)17/h3-4,7,12H,5-6,21H2,1-2H3
InChIKeyDENOFWQWUCSJEX-UHFFFAOYSA-N
MW342.74 g/mol
LogP3.89
Rot. Bonds3

About (3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine

(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine (PubChem CID 162509649) has the molecular formula C14H16ClF5N2 and a molecular weight of 342.74 g/mol. Its IUPAC name is (3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine.

Molecular Properties

Compound Name(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine
PubChem CID162509649
Molecular FormulaC14H16ClF5N2
Molecular Weight342.74 g/mol
Exact Mass342.09
IUPAC Name(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine
SMILESCC(N1CC(C)(C(N)c2ccc(F)c(Cl)c2F)C1)C(F)(F)F
InChIInChI=1S/C14H16ClF5N2/c1-7(14(18,19)20)22-5-13(2,6-22)12(21)8-3-4-9(16)10(15)11(8)17/h3-4,7,12H,5-6,21H2,1-2H3
InChIKeyDENOFWQWUCSJEX-UHFFFAOYSA-N
XLogP3.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 10193971
(S)-(3-chlorophenyl)-[(2S)-1-[1-(3-fluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337249
(R)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337212
(R)-(3-chlorophenyl)-[(2S)-1-[1-(3-fluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337229
(S)-(3-chlorophenyl)-[(2S)-1-nonan-5-ylazetidin-2-yl]methanamine
CID 44337252
(1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 130299563
(2R)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine
CID 46244313
(2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine
CID 46244410
N-[1-(3-chloro-2-fluorophenyl)ethyl]-1-methylpiperidin-4-amine
CID 66939240
(R)-1-(3-Chloro-2-fluoro-phenyl)-N*3*,N*3*-dimethyl-propane-1,3-diamine
CID 71037723
1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 77865852
1-(3-Chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 82649720

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine?
The IUPAC name of (3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine (CID 162509649) is (3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine.
What is the SMILES notation for (3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine?
The canonical SMILES for (3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine is CC(N1CC(C)(C(N)c2ccc(F)c(Cl)c2F)C1)C(F)(F)F.
What is the InChIKey of (3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine?
The InChIKey is DENOFWQWUCSJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF5N2/c1-7(14(18,19)20)22-5-13(2,6-22)12(21)8-3-4-9(16)10(15)11(8)17/h3-4,7,12H,5-6,21H2,1-2H3.
What are the key properties of (3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine?
(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine has a molecular weight of 342.74 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine is sourced from PubChem (CID 162509649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).