N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine

C21H30ClFN2O — CID 153338535

IUPACN-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine
SMILESFc1cnc(C2CCC(CCNC3(C4CC4)CCOCC3)CC2)c(Cl)c1
InChIInChI=1S/C21H30ClFN2O/c22-19-13-18(23)14-24-20(19)16-3-1-15(2-4-16)7-10-25-21(17-5-6-17)8-11-26-12-9-21/h13-17,25H,1-12H2
InChIKeyFFIAKJZPSXMKAC-UHFFFAOYSA-N
MW380.94 g/mol
LogP5.09
Rot. Bonds6

About N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine

N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine (PubChem CID 153338535) has the molecular formula C21H30ClFN2O and a molecular weight of 380.94 g/mol. Its IUPAC name is N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine.

Molecular Properties

Compound NameN-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine
PubChem CID153338535
Molecular FormulaC21H30ClFN2O
Molecular Weight380.94 g/mol
Exact Mass380.20
IUPAC NameN-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine
SMILESFc1cnc(C2CCC(CCNC3(C4CC4)CCOCC3)CC2)c(Cl)c1
InChIInChI=1S/C21H30ClFN2O/c22-19-13-18(23)14-24-20(19)16-3-1-15(2-4-16)7-10-25-21(17-5-6-17)8-11-26-12-9-21/h13-17,25H,1-12H2
InChIKeyFFIAKJZPSXMKAC-UHFFFAOYSA-N
XLogP5.09
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine?
The IUPAC name of N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine (CID 153338535) is N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine.
What is the SMILES notation for N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine?
The canonical SMILES for N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine is Fc1cnc(C2CCC(CCNC3(C4CC4)CCOCC3)CC2)c(Cl)c1.
What is the InChIKey of N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine?
The InChIKey is FFIAKJZPSXMKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN2O/c22-19-13-18(23)14-24-20(19)16-3-1-15(2-4-16)7-10-25-21(17-5-6-17)8-11-26-12-9-21/h13-17,25H,1-12H2.
What are the key properties of N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine?
N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine has a molecular weight of 380.94 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-cyclopropyloxan-4-amine is sourced from PubChem (CID 153338535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).