2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid

C12H12ClFN2O4 — CID 66078529

IUPAC2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid
SMILESO=C(O)CN(CC1CC1)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClFN2O4/c13-8-3-11(16(19)20)10(4-9(8)14)15(6-12(17)18)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,18)
InChIKeyAYVDPEGSZOVBJW-UHFFFAOYSA-N
MW302.69 g/mol
LogP2.69
Rot. Bonds6

About 2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid

2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid (PubChem CID 66078529) has the molecular formula C12H12ClFN2O4 and a molecular weight of 302.69 g/mol. Its IUPAC name is 2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid
PubChem CID66078529
Molecular FormulaC12H12ClFN2O4
Molecular Weight302.69 g/mol
Exact Mass302.05
IUPAC Name2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid
SMILESO=C(O)CN(CC1CC1)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClFN2O4/c13-8-3-11(16(19)20)10(4-9(8)14)15(6-12(17)18)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,18)
InChIKeyAYVDPEGSZOVBJW-UHFFFAOYSA-N
XLogP2.69
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid
CID 43656320
2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
CID 43656380
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699962
2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 43656324
3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 66078725
2-(4-chloro-N-cyclopentyl-5-fluoro-2-nitroanilino)ethanol
CID 66079579
2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 82782290
2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 62101944
methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
CID 66077647
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
CID 66111628
2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 66088489

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid (CID 66078529) is 2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid is O=C(O)CN(CC1CC1)c1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid?
The InChIKey is AYVDPEGSZOVBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O4/c13-8-3-11(16(19)20)10(4-9(8)14)15(6-12(17)18)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,18).
What are the key properties of 2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid?
2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid has a molecular weight of 302.69 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid is sourced from PubChem (CID 66078529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).