2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid

C15H20ClFN2O2 — CID 68847048

IUPAC2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClFN2O2/c16-13-9-12(1-2-14(13)17)10-19-7-4-11(5-8-19)3-6-18-15(20)21/h1-2,9,11,18H,3-8,10H2,(H,20,21)
InChIKeyCSSKBAZXXJYQHX-UHFFFAOYSA-N
MW314.79 g/mol
LogP3.35
Rot. Bonds5

About 2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid

2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid (PubChem CID 68847048) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
PubChem CID68847048
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClFN2O2/c16-13-9-12(1-2-14(13)17)10-19-7-4-11(5-8-19)3-6-18-15(20)21/h1-2,9,11,18H,3-8,10H2,(H,20,21)
InChIKeyCSSKBAZXXJYQHX-UHFFFAOYSA-N
XLogP3.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethylcarbamic acid
CID 68849796
2-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68846400
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 106817832
1-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70735974
3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid
CID 81155931
3-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062881
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide
CID 103038018
2-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79606523
2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]ethanol
CID 10637061
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid?
The IUPAC name of 2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid (CID 68847048) is 2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid?
The canonical SMILES for 2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid is O=C(O)NCCC1CCN(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid?
The InChIKey is CSSKBAZXXJYQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c16-13-9-12(1-2-14(13)17)10-19-7-4-11(5-8-19)3-6-18-15(20)21/h1-2,9,11,18H,3-8,10H2,(H,20,21).
What are the key properties of 2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid?
2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid has a molecular weight of 314.79 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid is sourced from PubChem (CID 68847048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).