4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid

C19H18FNO3 — CID 135241241

IUPAC4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(C3=CCOCC3)cc2)c(F)c1
InChIInChI=1S/C19H18FNO3/c20-17-11-16(19(22)23)5-6-18(17)21-12-13-1-3-14(4-2-13)15-7-9-24-10-8-15/h1-7,11,21H,8-10,12H2,(H,22,23)
InChIKeyPKTGEECEBWDCEW-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.94
Rot. Bonds5

About 4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid

4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid (PubChem CID 135241241) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid
PubChem CID135241241
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(C3=CCOCC3)cc2)c(F)c1
InChIInChI=1S/C19H18FNO3/c20-17-11-16(19(22)23)5-6-18(17)21-12-13-1-3-14(4-2-13)15-7-9-24-10-8-15/h1-7,11,21H,8-10,12H2,(H,22,23)
InChIKeyPKTGEECEBWDCEW-UHFFFAOYSA-N
XLogP3.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid
CID 69197464
3-fluoro-4-(morpholin-4-ylsulfonylamino)benzoic acid
CID 63189853
3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid
CID 79969560
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279
4-[(2,4,5-trifluoroanilino)methyl]benzamide
CID 62815712
4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid
CID 65348107
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid (CID 135241241) is 4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid is O=C(O)c1ccc(NCc2ccc(C3=CCOCC3)cc2)c(F)c1.
What is the InChIKey of 4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid?
The InChIKey is PKTGEECEBWDCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c20-17-11-16(19(22)23)5-6-18(17)21-12-13-1-3-14(4-2-13)15-7-9-24-10-8-15/h1-7,11,21H,8-10,12H2,(H,22,23).
What are the key properties of 4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid?
4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid has a molecular weight of 327.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 135241241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).