4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid

C24H22F2N2O4 — CID 66669817

IUPAC4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESNc1ccc(F)cc1.O=C(O)C1(C(=O)Nc2ccc(OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C18H16FNO4.C6H6FN/c19-14-10-13(20-16(21)18(8-9-18)17(22)23)6-7-15(14)24-11-12-4-2-1-3-5-12;7-5-1-3-6(8)4-2-5/h1-7,10H,8-9,11H2,(H,20,21)(H,22,23);1-4H,8H2
InChIKeyHHVPRGZMGDUGCN-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.62
Rot. Bonds6

About 4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid

4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 66669817) has the molecular formula C24H22F2N2O4 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID66669817
Molecular FormulaC24H22F2N2O4
Molecular Weight440.45 g/mol
Exact Mass440.15
IUPAC Name4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESNc1ccc(F)cc1.O=C(O)C1(C(=O)Nc2ccc(OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C18H16FNO4.C6H6FN/c19-14-10-13(20-16(21)18(8-9-18)17(22)23)6-7-15(14)24-11-12-4-2-1-3-5-12;7-5-1-3-6(8)4-2-5/h1-7,10H,8-9,11H2,(H,20,21)(H,22,23);1-4H,8H2
InChIKeyHHVPRGZMGDUGCN-UHFFFAOYSA-N
XLogP4.62
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride
CID 159136211
(1R,3S,5R,6R)-6-amino-N-(3-fluoro-4-phenylmethoxyphenyl)bicyclo[3.2.0]heptane-3-carboxamide
CID 166270447
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975940
2-(4-aminophenyl)-N-(4-ethoxy-3-fluorophenyl)acetamide
CID 115738458
1-N-(4-phenylmethoxyphenyl)-1-N'-propan-2-ylcyclopropane-1,1-dicarboxamide
CID 108970545
1-methyl-N-(3-methyl-4-phenylmethoxyphenyl)cyclopentane-1-carboxamide
CID 100692286
1-N,1-N'-bis(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-N,1-N'-diphenylcyclopropane-1,1-dicarboxamide;ethane
CID 159939709
1-amino-N-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide
CID 119898305
(2R)-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 95327018
1-amino-N-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119898304
2-(cyclopropylmethylamino)-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 119773636

Frequently Asked Questions

What is the IUPAC name of 4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 66669817) is 4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid is Nc1ccc(F)cc1.O=C(O)C1(C(=O)Nc2ccc(OCc3ccccc3)c(F)c2)CC1.
What is the InChIKey of 4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HHVPRGZMGDUGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4.C6H6FN/c19-14-10-13(20-16(21)18(8-9-18)17(22)23)6-7-15(14)24-11-12-4-2-1-3-5-12;7-5-1-3-6(8)4-2-5/h1-7,10H,8-9,11H2,(H,20,21)(H,22,23);1-4H,8H2.
What are the key properties of 4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 440.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66669817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).