4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline

C12H16ClFN2 — CID 141469083

IUPAC4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline
SMILESNc1ccc(N2CCCCC2CCl)c(F)c1
InChIInChI=1S/C12H16ClFN2/c13-8-10-3-1-2-6-16(10)12-5-4-9(15)7-11(12)14/h4-5,7,10H,1-3,6,8,15H2
InChIKeyOIROYDAPCVDCKC-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.01
Rot. Bonds2

About 4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline

4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline (PubChem CID 141469083) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is 4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline
PubChem CID141469083
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline
SMILESNc1ccc(N2CCCCC2CCl)c(F)c1
InChIInChI=1S/C12H16ClFN2/c13-8-10-3-1-2-6-16(10)12-5-4-9(15)7-11(12)14/h4-5,7,10H,1-3,6,8,15H2
InChIKeyOIROYDAPCVDCKC-UHFFFAOYSA-N
XLogP3.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylpiperidin-1-yl)-3-fluoroaniline
CID 62124073
[1-[4-(aminomethyl)-2-fluorophenyl]piperidin-2-yl]methanol
CID 61406388
1-(4-amino-2-fluorophenyl)pyrrolidine-2-carboxamide
CID 43123585
3-fluoro-4-[2-(2-hydroxyethyl)piperidin-1-yl]benzenesulfonamide
CID 60712967
2-(bromomethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304128
5-amino-2-[2-(hydroxymethyl)piperidin-1-yl]benzamide
CID 61407227
5-amino-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 54888136
1-[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]butan-2-amine
CID 63787296
4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile
CID 104689833
(1S)-1-[3-fluoro-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanol
CID 78939949
1-[4-(bromomethyl)-2-fluorophenyl]-2-propylpiperidine
CID 107084939
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
CID 104690171

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline?
The IUPAC name of 4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline (CID 141469083) is 4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline?
The canonical SMILES for 4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline is Nc1ccc(N2CCCCC2CCl)c(F)c1.
What is the InChIKey of 4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline?
The InChIKey is OIROYDAPCVDCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c13-8-10-3-1-2-6-16(10)12-5-4-9(15)7-11(12)14/h4-5,7,10H,1-3,6,8,15H2.
What are the key properties of 4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline?
4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline has a molecular weight of 242.72 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)piperidin-1-yl]-3-fluoroaniline is sourced from PubChem (CID 141469083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).