(3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine

C14H19ClFN — CID 143089184

IUPAC(3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine
SMILESCc1cc(C[C@H]2CCNC[C@H]2CF)ccc1Cl
InChIInChI=1S/C14H19ClFN/c1-10-6-11(2-3-14(10)15)7-12-4-5-17-9-13(12)8-16/h2-3,6,12-13,17H,4-5,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyCDIVEIQWNGLVCH-CHWSQXEVSA-N
MW255.76 g/mol
LogP3.39
Rot. Bonds3

About (3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine

(3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine (PubChem CID 143089184) has the molecular formula C14H19ClFN and a molecular weight of 255.76 g/mol. Its IUPAC name is (3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine.

Molecular Properties

Compound Name(3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine
PubChem CID143089184
Molecular FormulaC14H19ClFN
Molecular Weight255.76 g/mol
Exact Mass255.12
IUPAC Name(3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine
SMILESCc1cc(C[C@H]2CCNC[C@H]2CF)ccc1Cl
InChIInChI=1S/C14H19ClFN/c1-10-6-11(2-3-14(10)15)7-12-4-5-17-9-13(12)8-16/h2-3,6,12-13,17H,4-5,7-9H2,1H3/t12-,13-/m1/s1
InChIKeyCDIVEIQWNGLVCH-CHWSQXEVSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.76
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-4-(fluoromethyl)-2-methylbenzene
CID 67488160
3-[(3,4-dichlorophenyl)methyl]pyrrolidine
CID 82158944
3-(fluoromethyl)-4-(2-methylphenyl)piperidine
CID 23157157
3-(4-chloro-3-methylphenyl)pyrrolidine;hydrochloride
CID 169498285
4-[[(4-chloro-3-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962643
4-[3-[(4-chloro-3-methylphenyl)methyl]-1-hydroxypyrazol-4-yl]piperidine
CID 166090482
(3S)-3-(4-chloro-3-methylphenoxy)pyrrolidine
CID 86314613
1-chloro-2-methyl-4-[(2,2,3-trifluorocyclobutyl)methyl]benzene
CID 123382769
(3R)-3-[(4-chloro-3-methylphenoxy)methyl]piperidine
CID 28750104
3-[(3-chlorophenyl)methyl]-4-methoxypiperidine
CID 84736905
3-(2,3-dihydro-1H-inden-5-ylmethyl)-4-methylpiperidine
CID 106779364
4-[(3,5-dimethylphenyl)methyl]-3-methylpiperidine
CID 106777878

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine?
The IUPAC name of (3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine (CID 143089184) is (3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine.
What is the SMILES notation for (3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine?
The canonical SMILES for (3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine is Cc1cc(C[C@H]2CCNC[C@H]2CF)ccc1Cl.
What is the InChIKey of (3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine?
The InChIKey is CDIVEIQWNGLVCH-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H19ClFN/c1-10-6-11(2-3-14(10)15)7-12-4-5-17-9-13(12)8-16/h2-3,6,12-13,17H,4-5,7-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine?
(3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine has a molecular weight of 255.76 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(4-chloro-3-methylphenyl)methyl]-3-(fluoromethyl)piperidine is sourced from PubChem (CID 143089184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).