(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid

C13H15ClFNO2 — CID 5357697

IUPAC(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1ccc(N(CCF)CCCl)cc1
InChIInChI=1S/C13H15ClFNO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-6H,7-10H2,(H,17,18)/b6-3-
InChIKeyNEHQIFYEZKEVMS-UTCJRWHESA-N
MW271.72 g/mol
LogP2.80
Rot. Bonds7

About (Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid

(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 5357697) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is (Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid
PubChem CID5357697
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1ccc(N(CCF)CCCl)cc1
InChIInChI=1S/C13H15ClFNO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-6H,7-10H2,(H,17,18)/b6-3-
InChIKeyNEHQIFYEZKEVMS-UTCJRWHESA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 70186302
(2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid
CID 88863016
N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
CID 6303998
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 155385945
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 141414589
(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169464031
3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
CID 14375
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912201

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid (CID 5357697) is (Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C\c1ccc(N(CCF)CCCl)cc1.
What is the InChIKey of (Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is NEHQIFYEZKEVMS-UTCJRWHESA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-6H,7-10H2,(H,17,18)/b6-3-.
What are the key properties of (Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid?
(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 271.72 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 5357697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).