4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine

C14H18ClFN2 — CID 66077466

IUPAC4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1N(CC1CC1)CC1CC1
InChIInChI=1S/C14H18ClFN2/c15-11-5-13(17)14(6-12(11)16)18(7-9-1-2-9)8-10-3-4-10/h5-6,9-10H,1-4,7-8,17H2
InChIKeyCCYWHDYRNRBMEG-UHFFFAOYSA-N
MW268.76 g/mol
LogP3.69
Rot. Bonds5

About 4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine

4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine (PubChem CID 66077466) has the molecular formula C14H18ClFN2 and a molecular weight of 268.76 g/mol. Its IUPAC name is 4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine
PubChem CID66077466
Molecular FormulaC14H18ClFN2
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC Name4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1N(CC1CC1)CC1CC1
InChIInChI=1S/C14H18ClFN2/c15-11-5-13(17)14(6-12(11)16)18(7-9-1-2-9)8-10-3-4-10/h5-6,9-10H,1-4,7-8,17H2
InChIKeyCCYWHDYRNRBMEG-UHFFFAOYSA-N
XLogP3.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine (CID 66077466) is 4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine is Nc1cc(Cl)c(F)cc1N(CC1CC1)CC1CC1.
What is the InChIKey of 4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine?
The InChIKey is CCYWHDYRNRBMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2/c15-11-5-13(17)14(6-12(11)16)18(7-9-1-2-9)8-10-3-4-10/h5-6,9-10H,1-4,7-8,17H2.
What are the key properties of 4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine?
4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine has a molecular weight of 268.76 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66077466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).