[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

C14H17ClF2N2O2 — CID 63395341

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCN(CCCl)CC1
InChIInChI=1S/C14H17ClF2N2O2/c15-4-5-18-6-8-19(9-7-18)13(20)11-2-1-3-12(10-11)21-14(16)17/h1-3,10,14H,4-9H2
InChIKeyUPWZRDFFCWTJTI-UHFFFAOYSA-N
MW318.75 g/mol
LogP2.28
Rot. Bonds5

About [4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (PubChem CID 63395341) has the molecular formula C14H17ClF2N2O2 and a molecular weight of 318.75 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
PubChem CID63395341
Molecular FormulaC14H17ClF2N2O2
Molecular Weight318.75 g/mol
Exact Mass318.09
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCN(CCCl)CC1
InChIInChI=1S/C14H17ClF2N2O2/c15-4-5-18-6-8-19(9-7-18)13(20)11-2-1-3-12(10-11)21-14(16)17/h1-3,10,14H,4-9H2
InChIKeyUPWZRDFFCWTJTI-UHFFFAOYSA-N
XLogP2.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[3-(difluoromethoxy)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325271
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190
2-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021429
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
N-[1-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 42944621
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910
[4-(cyclopropylmethylamino)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119622263

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (CID 63395341) is [4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)F)c1)N1CCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The InChIKey is UPWZRDFFCWTJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O2/c15-4-5-18-6-8-19(9-7-18)13(20)11-2-1-3-12(10-11)21-14(16)17/h1-3,10,14H,4-9H2.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone has a molecular weight of 318.75 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 63395341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).