ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate

C16H16ClFN2O2 — CID 87990819

IUPACethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate
SMILESCCOC(=O)N(Cl)c1ccc(CNc2cccc(F)c2)cc1
InChIInChI=1S/C16H16ClFN2O2/c1-2-22-16(21)20(17)15-8-6-12(7-9-15)11-19-14-5-3-4-13(18)10-14/h3-10,19H,2,11H2,1H3
InChIKeyBAVNVVUHAQLPNP-UHFFFAOYSA-N
MW322.77 g/mol
LogP4.55
Rot. Bonds5

About ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate

ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate (PubChem CID 87990819) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate
PubChem CID87990819
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Nameethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate
SMILESCCOC(=O)N(Cl)c1ccc(CNc2cccc(F)c2)cc1
InChIInChI=1S/C16H16ClFN2O2/c1-2-22-16(21)20(17)15-8-6-12(7-9-15)11-19-14-5-3-4-13(18)10-14/h3-10,19H,2,11H2,1H3
InChIKeyBAVNVVUHAQLPNP-UHFFFAOYSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate
CID 11716670
3-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 39360354
3-[(4-fluorophenyl)methylamino]benzamide
CID 28650463
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
(2R)-2-acetamido-N-[[4-[(3-fluoroanilino)methyl]phenyl]methyl]-3-methoxypropanamide
CID 44538367
N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939384
N-(3-fluorophenyl)-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109190539
4-[(3-fluoro-5-methylanilino)methyl]benzamide
CID 79054394
3-[(4-ethoxyphenyl)methylamino]benzamide
CID 28650475
ethyl 6-[(3-fluoroanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255787
N-[[3-(aminomethyl)phenyl]methyl]-3-fluoroaniline
CID 105488137
4-[(3-methylanilino)methyl]benzamide
CID 28564307

Frequently Asked Questions

What is the IUPAC name of ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate?
The IUPAC name of ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate (CID 87990819) is ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate is CCOC(=O)N(Cl)c1ccc(CNc2cccc(F)c2)cc1.
What is the InChIKey of ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate?
The InChIKey is BAVNVVUHAQLPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c1-2-22-16(21)20(17)15-8-6-12(7-9-15)11-19-14-5-3-4-13(18)10-14/h3-10,19H,2,11H2,1H3.
What are the key properties of ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate?
ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate has a molecular weight of 322.77 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate is sourced from PubChem (CID 87990819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).