3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine

C22H32F2N2O2 — CID 144605469

IUPAC3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine
SMILESCNC1CCOCC1.O=Cc1cccc(C2CC2NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H19F2NO.C6H13NO/c17-16(18)6-4-13(5-7-16)19-15-9-14(15)12-3-1-2-11(8-12)10-20;1-7-6-2-4-8-5-3-6/h1-3,8,10,13-15,19H,4-7,9H2;6-7H,2-5H2,1H3
InChIKeyCLRBRDXUVNAVRC-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.91
Rot. Bonds5

About 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine

3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine (PubChem CID 144605469) has the molecular formula C22H32F2N2O2 and a molecular weight of 394.51 g/mol. Its IUPAC name is 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine.

Molecular Properties

Compound Name3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine
PubChem CID144605469
Molecular FormulaC22H32F2N2O2
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine
SMILESCNC1CCOCC1.O=Cc1cccc(C2CC2NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H19F2NO.C6H13NO/c17-16(18)6-4-13(5-7-16)19-15-9-14(15)12-3-1-2-11(8-12)10-20;1-7-6-2-4-8-5-3-6/h1-3,8,10,13-15,19H,4-7,9H2;6-7H,2-5H2,1H3
InChIKeyCLRBRDXUVNAVRC-UHFFFAOYSA-N
XLogP3.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone
CID 147276519
3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde
CID 144605377
N-(3,3-difluorocyclobutyl)-3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide;hydrochloride
CID 118304120
1-[3-[2-(cyclobutylamino)cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone
CID 147506241
N-(2-phenylcyclopropyl)oxepan-4-amine
CID 65081970
N-cyclopentyl-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304127
3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride
CID 118304267
(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304676
3-[2-(cyclopropylmethylamino)cyclopropyl]benzaldehyde;N,5-dimethyl-1,2-oxazol-3-amine
CID 144605403
4-fluoro-N-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclohexan-1-amine
CID 137422559
3-(4-fluorocyclohexyl)benzaldehyde
CID 115024648
N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118305093

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine?
The IUPAC name of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine (CID 144605469) is 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine.
What is the SMILES notation for 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine?
The canonical SMILES for 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine is CNC1CCOCC1.O=Cc1cccc(C2CC2NC2CCC(F)(F)CC2)c1.
What is the InChIKey of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine?
The InChIKey is CLRBRDXUVNAVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO.C6H13NO/c17-16(18)6-4-13(5-7-16)19-15-9-14(15)12-3-1-2-11(8-12)10-20;1-7-6-2-4-8-5-3-6/h1-3,8,10,13-15,19H,4-7,9H2;6-7H,2-5H2,1H3.
What are the key properties of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine?
3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine has a molecular weight of 394.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine is sourced from PubChem (CID 144605469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).