4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine

C19H32F2N2 — CID 163938410

IUPAC4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine
SMILESC=NC1CC[C@@H](C2CCC(C3CCC(N)CC3)CC2)C(F)C1F
InChIInChI=1S/C19H32F2N2/c1-23-17-11-10-16(18(20)19(17)21)14-4-2-12(3-5-14)13-6-8-15(22)9-7-13/h12-19H,1-11,22H2/t12?,13?,14?,15?,16-,17?,18?,19?/m0/s1
InChIKeyROVPGOGOQOUOJO-LFEQRIDESA-N
MW326.48 g/mol
LogP4.47
Rot. Bonds3

About 4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine

4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine (PubChem CID 163938410) has the molecular formula C19H32F2N2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine
PubChem CID163938410
Molecular FormulaC19H32F2N2
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine
SMILESC=NC1CC[C@@H](C2CCC(C3CCC(N)CC3)CC2)C(F)C1F
InChIInChI=1S/C19H32F2N2/c1-23-17-11-10-16(18(20)19(17)21)14-4-2-12(3-5-14)13-6-8-15(22)9-7-13/h12-19H,1-11,22H2/t12?,13?,14?,15?,16-,17?,18?,19?/m0/s1
InChIKeyROVPGOGOQOUOJO-LFEQRIDESA-N
XLogP4.47
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine?
The IUPAC name of 4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine (CID 163938410) is 4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine is C=NC1CC[C@@H](C2CCC(C3CCC(N)CC3)CC2)C(F)C1F.
What is the InChIKey of 4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine?
The InChIKey is ROVPGOGOQOUOJO-LFEQRIDESA-N. The full InChI is InChI=1S/C19H32F2N2/c1-23-17-11-10-16(18(20)19(17)21)14-4-2-12(3-5-14)13-6-8-15(22)9-7-13/h12-19H,1-11,22H2/t12?,13?,14?,15?,16-,17?,18?,19?/m0/s1.
What are the key properties of 4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine?
4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine has a molecular weight of 326.48 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 163938410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).