[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid

C14H19F2N3O2 — CID 68841048

IUPAC[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid
SMILESNc1cc(NC(=O)O)ccc1NCC1CCC(F)(F)CC1
InChIInChI=1S/C14H19F2N3O2/c15-14(16)5-3-9(4-6-14)8-18-12-2-1-10(7-11(12)17)19-13(20)21/h1-2,7,9,18-19H,3-6,8,17H2,(H,20,21)
InChIKeyIVGPVNKAQOSWFZ-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.60
Rot. Bonds4

About [3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid

[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid (PubChem CID 68841048) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is [3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid
PubChem CID68841048
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid
SMILESNc1cc(NC(=O)O)ccc1NCC1CCC(F)(F)CC1
InChIInChI=1S/C14H19F2N3O2/c15-14(16)5-3-9(4-6-14)8-18-12-2-1-10(7-11(12)17)19-13(20)21/h1-2,7,9,18-19H,3-6,8,17H2,(H,20,21)
InChIKeyIVGPVNKAQOSWFZ-UHFFFAOYSA-N
XLogP3.60
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid?
The IUPAC name of [3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid (CID 68841048) is [3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid.
What is the SMILES notation for [3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid?
The canonical SMILES for [3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid is Nc1cc(NC(=O)O)ccc1NCC1CCC(F)(F)CC1.
What is the InChIKey of [3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid?
The InChIKey is IVGPVNKAQOSWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c15-14(16)5-3-9(4-6-14)8-18-12-2-1-10(7-11(12)17)19-13(20)21/h1-2,7,9,18-19H,3-6,8,17H2,(H,20,21).
What are the key properties of [3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid?
[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid has a molecular weight of 299.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid is sourced from PubChem (CID 68841048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).